Molecular Modeling

Prof. Johnson Agbo and his students use theoretical tools and computer programs to address atomic and molecular properties, reaction paths of chemical reactions and explore the potential energy surfaces of molecules, large and small. We study the energetics and conformational isomerization kinetics of flexible molecules as well as vibrational energy transport in proteins using both ab initio methods and molecular simulations. For small to medium sized molecules, the computation modules in Gaussian 09 are employed and the simulation codes in Chemistry at Harvard Molecular Mechanics (CHARMM) are used for the macromolecules.